Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XESOGKIKRJVRBM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2CN(COc12)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5
InChI
InChI=1S/C23H16N2O5/c26-20-12-21(15-5-2-1-3-6-15)30-22-11-17(9-10-18(20)22)24-13-16-7-4-8-19(25(27)28)23(16)29-14-24/h1-12H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16N2O5
Molecular Weight 400.38
AlogP 4.56
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 84.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2296585
PubChem 76309474